1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C19H37IN4 — CID 111608589

IUPAC1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C19H36N4.HI/c1-20-19(21-12-5-4-8-16-6-2-3-7-16)22-14-17-11-13-23(15-17)18-9-10-18;/h16-18H,2-15H2,1H3,(H2,20,21,22);1H
InChIKeyDBZJDUBQYXEYCI-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.61
Rot. Bonds8

About 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111608589) has the molecular formula C19H37IN4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111608589
Molecular FormulaC19H37IN4
Molecular Weight448.44 g/mol
Exact Mass448.21
IUPAC Name1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCC1CCCC1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C19H36N4.HI/c1-20-19(21-12-5-4-8-16-6-2-3-7-16)22-14-17-11-13-23(15-17)18-9-10-18;/h16-18H,2-15H2,1H3,(H2,20,21,22);1H
InChIKeyDBZJDUBQYXEYCI-UHFFFAOYSA-N
XLogP3.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111947200
1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111575172
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400549
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946830
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-cyclohexylpropyl)-2-methylguanidine;hydroiodide
CID 111947512
1-(3-cyclopentylpropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946966
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549463
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982011
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109470361

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111608589) is 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCC1CCCC1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DBZJDUBQYXEYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4.HI/c1-20-19(21-12-5-4-8-16-6-2-3-7-16)22-14-17-11-13-23(15-17)18-9-10-18;/h16-18H,2-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 448.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111608589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).